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DOE OSTI2024

BiGEST

Natural products have provided a rich reservoir of beneficial compounds in public health including antibiotics, therapeutics, and immunosuppressants. These natural products are synthesized by enzymes encoded by Biosynthetic Gene Clusters (BGCs), clusters of co-localized biosynthetic genes. Computational detection of BGCs has become a crucial step in natural product discovery. While this process has been facilitated in bacterial and fungal organisms thanks to the currently available tools (e.g., antiSMASH), a large spectrum of eukaryotic organisms have been neglected by these existing tools due to the scarcity and incompleteness of genome annotation resources. Here, we introduce Biosynthetic Gene cluster Extensive Search Tool (BiGEST) to provide an extensive annotation-free search for BGCs in diverse eukaryotic organisms. As a result, BiGEST uncovers eukaryotic BGCs that could be undetected by other BGC detection tools.

Adriani, Lisa↗

DOE OSTI2021

Wavelength Dependence of Activity-induced Photometric Variations for Young Cool Stars in Hyades

We investigate photometric variations due to stellar activity that induce systematic radial-velocity errors (so-called “jitter”) for the four targets in the Hyades open cluster observed by the K2 mission (EPIC 210721261, EPIC 210923016, EPIC 247122957, and EPIC 247783757). Applying Gaussian process regressions to the K2 light curves and the near-infrared (NIR) light curves observed with the IRSF 1.4 m telescope, we derive the wavelength dependences of the photometric signals due to stellar activity. To estimate the temporal variations in the photometric variability amplitudes between the two observation periods of K2 and IRSF, separated by more than 2 yr, we analyze a number of K2 targets in Hyades that have also been observed in Campaigns 4 and 13 and find a representative variation rate over 2 yr of 38% ± 71%. Taking this temporal variation into account, we constrain projected sizes and temperature contrast properties of the starspots in the stellar photosphere to be approximately 10% and 0.95%, respectively. These starspot properties can induce relatively large differences in the variability amplitude over different observational passbands, and we find that radial-velocity jitter may be more suppressed in the NIR than previously expected. Our result supports profits of ongoing exoplanet search projects that are attempting to detect or confirm young planets in open clusters via radial-velocity measurements in the NIR.

47 OTHER INSTRUMENTATION↗

DOE OSTI2024

Detection of the large-scale tidal field with galaxy multiplet alignment in the DESI Y1 spectroscopic survey

We explore correlations between the orientations of small galaxy groups, or ‘multiplets’, and the large-scale gravitational tidal field. Using data from the Dark Energy Spectroscopic Instrument (DESI) Y1 survey, we detect the intrinsic alignment (IA) of multiplets to the galaxy-traced matter field out to separations of $100\,h^{-1}$ Mpc. Unlike traditional IA measurements of individual galaxies, this estimator is not limited by imaging of galaxy shapes and allows for direct IA detection beyond redshift $z=1$. Multiplet alignment is a form of higher order clustering, for which the scale-dependence traces the underlying tidal field and amplitude is a result of small-scale ($\lt 1h^{-1}$ Mpc) dynamics. Within samples of bright galaxies, luminous red galaxies (LRG) and emission-line galaxies, we find similar scale-dependence regardless of intrinsic luminosity or colour. This is promising for measuring tidal alignment in galaxy samples that typically display no IA. DESI’s LRG mock galaxy catalogues created from the A BACUS S UMMIT N -body simulations produce a similar alignment signal, though with a 33 per cent lower amplitude at all scales. An analytic model using a non-linear power spectrum (NLA) only matches the signal down to 20 $h^{-1}$ Mpc. Our detection demonstrates that galaxy clustering in the non-linear regime of structure formation preserves an interpretable memory of the large-scale tidal field. Multiplet alignment complements traditional two-point measurements by retaining directional information imprinted by tidal forces, and contains additional line-of-sight information compared to weak lensing. This is a more effective estimator than the alignment of individual galaxies in dense, blue, or faint galaxy samples.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

Application of prophage sequence analysis to investigate a disease outbreak involving Salmonella Adjame, a rare serovar and implications for the population structure

Introduction Outbreak investigation of foodborne salmonellosis is hindered when the food source is contaminated by multiple strains of Salmonella , creating difficulties matching an incriminated organism recovered from patients with the specific strain in the suspect food. An outbreak of the rare Salmonella Adjame was caused by multiple strains of the organism as revealed by single-nucleotide polymorphism (SNP) variation. The use of highly discriminatory prophage analysis to characterize strains of Salmonella should enable a more precise strain characterization and aid the investigation of foodborne salmonellosis. Methods We have carried out genomic analysis of S. Adjame strains recovered during the course of a recent outbreak and compared them with other strains of the organism ( n = 38 strains), using SNPs to evaluate strain differences present in the core genome, and prophage sequence typing (PST) to evaluate the accessory genome. Phylogenetic analyses were performed using both total prophage content and conserved prophages. Results The PST analysis of the S. Adjame isolates showed a high degree of strain heterogeneity. We observed small clusters made up of 2-6 isolates ( n = 27) and singletons ( n = 11) in stark contrast with the three clusters observed by SNP analysis. In total, we detected 24 prophages of which only four were highly prevalent, namely: Entero_p88 (36/38 strains), Salmon_SEN34 (35/38 strains), Burkho_phiE255 (33/38 strains) and Edward_GF (28/38 strains). Despite the marked strain diversity seen with prophage analysis, the distribution of the four most common prophages matched the clustering observed using core genome. Discussion Mutations in the core and accessory genomes of S. Adjame have shed light on the evolutionary relationships among the Adjame strains and demonstrated a convergence of the variations observed in both fractions of the genome. We conclude that core and accessory genomes analyses should be adopted in foodborne bacteria outbreak investigations to provide a more accurate strain description and facilitate reliable matching of isolates from patients and incriminated food sources. The outcomes should translate to a better understanding of the microbial population structure and an 46 improved source attribution in foodborne illnesses.

Gao, Ruimin↗

DOE OSTI2020

Cluster Expansion Analysis of Atomic Order in Li-Ion Battery Cathode Material LiCo y Ni 1-y O 2

A modified cluster-expansion treatment was developed recently to analyze atomic order in LiCo y Ni 1-y O 2 , a model cathode material for Li-ion batteries. In this treatment, referred to as a “spin-atom” cluster expansion, the occupant of a lattice site is identified by its spin state as well as its atomic species. Further, Effective Cluster Interaction (ECI) coefficients are derived from a large training data set (i.e., the set of atomic arrangements for which DFT calculations are performed) which is filtered by an anomaly detection algorithm to eliminate poorly converged DFT calculations. The cluster expansion incorporates Li-Ni (LN) exchange as well as intralayer Co-Ni (CN) exchange. Monte Carlo simulations based on the cluster expansion were applied to the Ni-rich part of the phase diagram. The simulations predict a miscibility gap between y = 0.05 and y = 0.65.

25 ENERGY STORAGE↗

DOE OSTI2023

Small-Magnitude Seismic Swarms in Central Utah (US): Interactions of Regional Tectonics, Local Structures and Hydrothermal Systems

Swarms in Central Utah are situated in the complex transition between the Basin and Range (BR) province and the Colorado Plateau. Transecting transverse structures, volcanic deposits, and hydrothermal systems complicate the extensional BR horst and graben structures and provide a multitude of plausible triggering mechanisms. Revisiting the catalog of the University of Utah Seismograph Stations (1981–2022), we analyze spatio-temporal patterns and characteristic features of seismic sequences. Swarms with alternating seismicity rates, bursts, and longer swarms with persistent moment release exhibit a remarkable diversity in temporal evolution. Swarm durations do not scale with cumulative seismic moment: swarms lasting less than 1 day can have similar cumulative seismic moments as month-long swarms. Here, we observe stationary swarms re-occurring for years (e.g., Mineral Mountains), as well as singular swarms in low-seismicity areas (e.g., activating a local structure). The swarms show a pronounced heterogeneity in triggering and driving mechanisms, observed in the detailed analysis of exemplary sequences (detections, relocations, moment tensors, waveform-based clustering, and repeater analysis). The 2022 Sevier Valley sequence activated a BR-related normal fault, the first resolved fault plane in the valley since 1983. The 2011 Circleville sequence is interpreted as a swarm triggered by mainshock-aftershock activity characterized by increasing magnitudes, changing rupture mechanisms, and a concentration of highly similar events in the second part of the sequence. By jointly discussing exemplary sequences and catalog statistics, we draw a comprehensive picture of swarm activity and its relation to geothermal and tectonic activity.

58 GEOSCIENCES↗

DOE OSTI2021

DeepSZ: identification of Sunyaev–Zel’dovich galaxy clusters using deep learning

Galaxy clusters identified via the Sunyaev–Zel’dovich (SZ) effect are a key ingredient in multiwavelength cluster cosmology. In this paper, we present and compare three methods of cluster identification: the standard matched filter (MF) method in SZ cluster finding, a convolutional neural networks (CNN), and a ‘combined’ identifier. We apply the methods to simulated millimeter maps for several observing frequencies for a survey similar to SPT-3G, the third-generation camera for the South Pole Telescope. The MF requires image pre-processing to remove point sources and a model for the noise, while the CNN requires very little pre-processing of images. Additionally, the CNN requires tuning of hyperparameters in the model and takes cut-out images of the sky as input, identifying the cut-out as cluster-containing or not. We compare differences in purity and completeness. The MF signal-to-noise ratio depends on both mass and redshift. Our CNN, trained for a given mass threshold, captures a different set of clusters than the MF, some with signal-to-noise-ratio below the MF detection threshold. However, the CNN tends to mis-classify cut-out whose clusters are located near the edge of the cut-out, which can be mitigated with staggered cut-out. We leverage the complementarity of the two methods, combining the scores from each method for identification. The purity and completeness are both 0.61 for MF, and 0.59 and 0.61 for CNN. The combined method yields 0.60 and 0.77, a significant increase for completeness with a modest decrease in purity. We advocate for combined methods that increase the confidence of many low signal-to-noise clusters.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2023

The Magnificent Five Images of Supernova Refsdal: Time Delay and Magnification Measurements

In late 2014, four images of supernova (SN) "Refsdal," the first known example of a strongly lensed SN with multiple resolved images, were detected in the MACS J1149 galaxy-cluster field. Following the images' discovery, the SN was predicted to reappear within hundreds of days at a new position ~8'' away in the field. The observed reappearance in late 2015 makes it possible to carry out Refsdal's original proposal to use a multiply imaged SN to measure the Hubble constant H0, since the time delay between appearances should vary inversely with H0. Moreover, the position, brightness, and timing of the reappearance enable a novel test of the blind predictions of galaxy-cluster models, which are typically constrained only by the positions of multiply imaged galaxies. We have developed a new photometry pipeline that uses DOLPHOT to measure the fluxes of the five images of SN Refsdal from difference images. We apply four separate techniques to perform a blind measurement of the relative time delays and magnification ratios between the last image SX and the earlier images S1–S4. We measure the relative time delay of SX–S1 to be 376.0$^{+5.6}_{–5.5}$ days and the relative magnification to be 0.30$^{+0.5}_{–0.3}$. This corresponds to a 1.5% precision on the time delay and 17% precision for the magnification ratios and includes uncertainties due to millilensing and microlensing. In an accompanying paper, we place initial and blind constraints on the value of the Hubble constant.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2025

Unsupervised Clustering of Microseismic Events and Focal Mechanism Analysis at the CO 2 Injection Site in Decatur, Illinois

Characterization of induced microseismicity at a carbon dioxide (CO 2 ) storage site is critical for preserving reservoir integrity and mitigating seismic hazards. We apply a multilevel machine learning (ML) approach that combines the nonnegative matrix factorization and hidden Markov model to extract spectral representations of microseismic events and cluster them to identify seismic patterns at the Illinois Basin-Decatur Project. Unlike traditional waveform correlation methods, this approach leverages spectral characteristics of first arrivals to improve event classification and detect previously undetected planes of weakness. By integrating ML-based clustering with focal mechanism analysis, we resolve small-scale fault structures that are below the detection limits of conventional seismic imaging. Our findings reveal temporal bursts of microseismicity associated with brittle failure, providing insights into the spatio-temporal evolution of fault reactivation during CO 2 injection. This approach enhances seismic monitoring capabilities at CO 2 injection sites by improving fault characterization beyond the resolution of standard geophysical surveys.

Willis, Rachel Marie [Sandia National Laboratories↗

DOE OSTI2025

The Surface Chemistry of Methanol on Cu 3 Pd(111): Effects of Metal Alloying and Reaction with Hydrogen

Synchrotron-based ambient-pressure X-ray photoelectron spectroscopy (AP-XPS) was used to study the adsorption and surface chemistry of methanol on a Cu 3 Pd(111) model surface. The composition and morphological properties of the pristine Cu 3 Pd(111) substrate were analyzed using a combination of low-energy electron diffraction (LEED), scanning tunneling microscopy (STM), and low-energy ion scattering (LEIS). The results of ion scattering showed segregation of Pd toward the surface, with a Pd/Cu ratio close to 0.5, a larger value than the ratio of 0.33 expected for a Cu 3 Pd bimetallic structure. The surface of the alloy exhibited a good LEED pattern with three-fold long-range periodicities. In STM, clusters of palladium with hexagonal arrays and Pd- Pd distances of 2.7-2.8 Å were detected. Bonding to copper perturbed the electronic properties of the atoms in the Pd clusters, shifting their 4d states toward higher binding energy with respect to the Fermi level. Further, the valence band spectrum of Cu 3 Pd(111) exhibited a line shape that was very different from those displayed by Cu(111) or Pd(111). At low pressures, the adsorption of methanol on Cu 3 Pd(111) at 300 K mainly produced CH 3 O, CO and CH x species. AP-XPS showed that most Pd atoms in the surface of the Cu 3 Pd(111) alloy interacted with the decomposition products of methanol. No significant changes were observed in the core levels of copper upon the adsorption and dissociation of methanol, suggesting that the molecule mainly interacted with Pd sites of the alloy. Reaction with hydrogen led to fast removal of CH x , C and PdC x species from Cu 3 Pd(111) at moderate (< 450 K) temperatures and prevented a CH x → C transformation. If the stability of adsorbed CH 3 O is used as a descriptor for the hydrogenation of CO 2 to methanol, Cu 3 Pd should be a much better catalyst than monometallic palladium. This may be a consequence of electronic and ensemble effects in the alloy that moderate the reactivity of Pd sites.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Automated pipeline framework for processing of large-scale building energy time series data

Commercial buildings account for one third of the total electricity consumption in the United States and a significant amount of this energy is wasted. Therefore, there is a need for “virtual” energy audits, to identify energy inefficiencies and their associated savings opportunities using methods that can be non-intrusive and automated for application to large populations of buildings. Here we demonstrate virtual energy audits applied to large populations of buildings’ time-series smart-meter data using a systematic approach and a fully automated Building Energy Analytics (BEA) Pipeline that unifies, cleans, stores and analyzes building energy datasets in a non-relational data warehouse for efficient insights and results. This BEA pipeline is based on a custom compute job scheduler for a high performance computing cluster to enable parallel processing of Slurm jobs. Within the analytics pipeline, we introduced a data qualification tool that enhances data quality by fixing common errors, while also detecting abnormalities in a building’s daily operation using hierarchical clustering. We analyze the HVAC scheduling of a population of 816 buildings, using this analytics pipeline, as part of a cross-sectional study. With our approach, this sample of 816 buildings is improved in data quality and is efficiently analyzed in 34 minutes, which is 85 times faster than the time taken by a sequential processing. The analytical results for the HVAC operational hours of these buildings show that among 10 building use types, food sales buildings with 17.75 hours of daily HVAC cooling operation are decent targets for HVAC savings. Overall, this analytics pipeline enables the identification of statistically significant results from population based studies of large numbers of building energy time-series datasets with robust results. These types of BEA studies can explore numerous factors impacting building energy efficiency and virtual building energy audits. This approach enables a new generation of data-driven buildings energy analysis at scale.

36 MATERIALS SCIENCE↗

DOE OSTI2021

Electron ionization of clusters containing the formamide molecule

Abstract Studies on electron interactions with formamide (FA) clusters promote scientific interest as a model system to understand phenomena relevant to astrophysical, prebiotic, and radiobiological processes. In this work, mass spectrometric detection of cationic species for both small bare and microhydrated formamide clusters was performed at an electron ionization of 70 eV. Furthermore, a comparative analysis of the cluster spectra with the literature-reported gas-phase spectra is presented and discussed, revealing different reaction channels affected by the cluster environment. This study is essential in developing our understanding of both low-energy electron phenomena in clusters that can bridge the complexity gap between gas and realistic systems and the effect of hydration on electron-induced processes.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

DOE OSTI2021

Unsupervised Power System Event Detection and Classification Using Unlabeled PMU Data

This paper proposes a novel data-driven power system event detection and classification method based on 5TB of actual PMU measurements collected from the US western interconnect. Firstly, a set of comprehensive power quality rules are proposed to pre-filter the raw data and extract the regions of interest (ROI). Six distinct event categories are defined and corresponding patterns are chosen as references. Meanwhile, detailed characteristics of patterns are summarized to enhance our understanding of the actual events. Then, the time-independent feature vectors are generated by extracting the statistical, temporal, and spectral features from the raw time-series data. Furthermore, an ensemble model is proposed to cluster the events by combining multiple K-means clustering models using a voting strategy. Besides, both system-level and PMU-level clustering models are developed. The accuracy and robustness of the event detection method are further improved through interactive evaluation of the two-level clustering results. This paper summarizes the actual characteristics of each event category and provides a reliable basis for accurate label generation. The experiments demonstrate the effectiveness of the proposed event detection and classification method.

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2021

Unsupervised Power System Event Detection and Classification Using Unlabeled PMU Data

24 POWER TRANSMISSION AND DISTRIBUTION↗

DOE OSTI2022

Detection of multi-reference character imbalances enables a transfer learning approach for virtual high throughput screening with coupled cluster accuracy at DFT cost

Appropriately identifying and treating molecules and materials with significant multi-reference (MR) character is crucial for achieving high data fidelity in virtual high-throughput screening (VHTS). Despite development of numerous MR diagnostics, the extent to which a single value of such a diagnostic indicates the MR effect on a chemical property prediction is not well established. We evaluate MR diagnostics for over 10 000 transition-metal complexes (TMCs) and compare to those for organic molecules. We observe that only some MR diagnostics are transferable from one chemical space to another. By studying the influence of MR character on chemical properties (i.e., MR effect) that involve multiple potential energy surfaces (i.e., adiabatic spin splitting, ΔE H–L , and ionization potential, IP), we show that differences in MR character are more important than the cumulative degree of MR character in predicting the magnitude of an MR effect. Motivated by this observation, we build transfer learning models to predict CCSD(T)-level adiabatic ΔE H–L and IP from lower levels of theory. By combining these models with uncertainty quantification and multi-level modeling, we introduce a multi-pronged strategy that accelerates data acquisition by at least a factor of three while achieving coupled cluster accuracy (i.e., to within 1 kcal mol –1 MAE) for robust VHTS.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2025

Memoirs of Mass Accretion: Probing the Edges of Intracluster Light in Simulated Galaxy Clusters

The diffuse starlight extending throughout massive galaxy clusters, known as intracluster light (ICL), has the potential to be read as a memoir of mass accretion: informative, individual, and yet imperfect. Here, we combine dark-matter-only zoom-in simulations from the Symphony suite with the Nimbus “star-tagging” model of the stellar halo to assess how much information about the mass assembly of an individual galaxy cluster can be gleaned from idealized measurements of ICL outskirts. We show that the edges of a cluster’s stellar profile—the primary (R sp⋆,1 ) and secondary (R sp⋆,2 ) stellar “splashback” radii—are sensitive to both continuous mass accretion histories (MAHs) and discrete merger events, making them potentially powerful probes of a cluster’s past. We find that R sp⋆,1 strongly correlates with the cluster’s mass ∼1 dynamical time ago, while R sp⋆,2 traces more recent MAH to a slightly lesser degree. In combination, these features can further distinguish between clusters that have and have not undergone a major merger within the past dynamical time. We use both to predict realistic cluster MAHs with the MultiCAM framework. These outer ICL features are significantly more sensitive to mass accretion and merger histories than the stellar mass gap and halo concentration, and perform comparably to the commonly used X-ray-based tracer of relaxedness, x off . While our analysis is idealized, the relevant ICL features are potentially detectable in next-generation deep imaging of nearby clusters. This work highlights the promise of ICL measurements and lays the groundwork for more detailed forecasts of their power.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2021

Cyber-Attack Detection for Photovoltaic Farms Based on Power-Electronics-Enabled Harmonic State Space Modeling

Here in this paper, a physics-data-based detection method is proposed to detect a variety of cyber-attacks in Photovoltaic (PV) farms using the power electronics-enabled harmonic state space (HSS) models, which, to our knowledge, is original. At the device level, HSS-based detection is developed to monitor harmonic vectors of individual PV converter with minimum sensor measurements, thus improving accuracy and robustness compared to Kalman Filter-based detection. At the system level that involves multiple PV converters, a clustering approach is developed to investigate attack propagation and accurately locate attack sources within a PV farm. The proposed approach is one of the first attempts to address PV security through interaction between the device and system, maximizing the accuracy and robustness at different levels. To verify the feasibility, a comprehensive attacks model is built, including single attack, coordinated attacks, and replay attacks. Besides, the impacts of irradiance changes are taken into consideration in the test scenarios. With the real-time data acquisition and hardware-in-the-loop testbed, comprehensive test results are provided to verify the feasibility of the proposed detection methodology.

42 ENGINEERING↗

DOE OSTI2021

Discovery of 22 GHz Water Masers in the Serpens South Region

Using the Karl G. Jansky Very Large Array (VLA), we have conducted a survey for 22 GHz, 6{sub 1,6}–5{sub 2,3} H{sub 2}O masers toward the Serpens South region. The masers were also observed with the Very Long Baseline Array following the VLA detections. We detect for the first time H{sub 2}O masers in the Serpens South region that are found to be associated to three Class 0–Class I objects, including the two brightest protostars in the Serpens South cluster, known as CARMA-6 and CARMA-7. We also detect H{sub 2}O masers associated to a source with no outflow or jet features. We suggest that this source is most probably a background asymptotic giant branch star projected in the direction of Serpens South. The spatial distribution of the emission spots suggest that the masers in the three Class 0–Class I objects emerge very close to the protostars and are likely excited in shocks driven by the interaction between a protostellar jet and the circumstellar material. Based on the comparison of the distributions of bolometric luminosity of sources hosting 22 GHz H{sub 2}O masers and 162 young stellar objects covered by our observations, we identify a limit of L {sub Bol} ≈ 10L {sub ⊙} for a source to host water masers. However, the maser emission shows strong variability in both intensity and velocity spread, and therefore masers associated to lower-luminosity sources may have been missed by our observations. We also report 11 new sources with radio continuum emission at 22 GHz.

47 OTHER INSTRUMENTATION↗